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IBS-ZINC04811798

 MMsINC code: MMs01895425
Type: Neutral
Formula: C26H32N2O2
SMILES:   O=C1NC2C(CCCC2)C(C1CCCCN(C=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H32N2O2/c29-19-28(21-13-5-2-6-14-21)18-10-9-16-23-25(20-11-3-1-4-12-20)22-15-7-8-17-24(22)27-26(23)30/h1-6,11-14,19,22-25H,7-10,15-18H2,(H,27,30)/t22-,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -5.11009  SlogP: 4.9083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111246  Sterimol/B1: 2.44197  Sterimol/B2: 3.8332  Sterimol/B3: 4.35126
  Sterimol/B4: 9.26565  Sterimol/L: 17.2383 
 
 Surface and Volume Properties
  Accessible surface: 693.469  Positive charged surface: 471.596  Negative charged surface: 221.873  Volume: 414.875
  Hydrophobic surface: 588.424  Hydrophilic surface: 105.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.